Drug Information

Drug ID:  NPD9716
Drug Name:  
Molecular Formula:  C9H8O2
Canonical SMILES:  OC(=O)C=Cc1ccccc1
Standard InCHI:  InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
Standard InCHIKey:  WBYWAXJHAXSJNI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9716

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC206800
High Similarity 1.0 NPC32203
High Similarity 0.9583 NPC50192
High Similarity 0.8919 NPC287790
High Similarity 0.8919 NPC3672
High Similarity 0.8846 NPC44546
High Similarity 0.88 NPC176228
High Similarity 0.875 NPC155429
High Similarity 0.8684 NPC78517
High Similarity 0.8684 NPC167577
Intermediate Similarity 0.8462 NPC71795
Intermediate Similarity 0.8462 NPC303245
Intermediate Similarity 0.8462 NPC89950
Intermediate Similarity 0.8333 NPC78954
Intermediate Similarity 0.8333 NPC82770
Intermediate Similarity 0.8333 NPC311343
Intermediate Similarity 0.8333 NPC239931
Intermediate Similarity 0.8289 NPC175393
Intermediate Similarity 0.825 NPC324835
Intermediate Similarity 0.825 NPC243289
Intermediate Similarity 0.825 NPC208183
Intermediate Similarity 0.825 NPC127491
Intermediate Similarity 0.825 NPC308619
Intermediate Similarity 0.8219 NPC16190
Intermediate Similarity 0.8219 NPC169222
Intermediate Similarity 0.8219 NPC98880
Intermediate Similarity 0.8219 NPC235059
Intermediate Similarity 0.8214 NPC26224
Intermediate Similarity 0.8125 NPC99240
Intermediate Similarity 0.8118 NPC472319
Intermediate Similarity 0.8108 NPC95289
Intermediate Similarity 0.8 NPC326200
Intermediate Similarity 0.7875 NPC127343
Intermediate Similarity 0.7857 NPC194326
Intermediate Similarity 0.7841 NPC32977
Intermediate Similarity 0.7841 NPC81010
Intermediate Similarity 0.7831 NPC123476
Intermediate Similarity 0.7831 NPC53299
Intermediate Similarity 0.7791 NPC62765
Intermediate Similarity 0.7753 NPC257182
Intermediate Similarity 0.7753 NPC246679
Intermediate Similarity 0.7722 NPC179726
Intermediate Similarity 0.7674 NPC173443
Intermediate Similarity 0.7667 NPC133135
Intermediate Similarity 0.7667 NPC253423
Intermediate Similarity 0.7667 NPC251579
Intermediate Similarity 0.7647 NPC286608
Intermediate Similarity 0.7647 NPC169050
Intermediate Similarity 0.7647 NPC96625
Intermediate Similarity 0.759 NPC285773
Intermediate Similarity 0.759 NPC44830
Intermediate Similarity 0.7586 NPC213156
Intermediate Similarity 0.7586 NPC240108
Intermediate Similarity 0.7582 NPC140619
Intermediate Similarity 0.7582 NPC179411
Intermediate Similarity 0.7582 NPC229242
Intermediate Similarity 0.7556 NPC30361
Intermediate Similarity 0.7556 NPC61944
Intermediate Similarity 0.7536 NPC149436
Intermediate Similarity 0.7531 NPC469894
Intermediate Similarity 0.7531 NPC170484
Intermediate Similarity 0.7531 NPC300205
Intermediate Similarity 0.7529 NPC318107
Intermediate Similarity 0.75 NPC267704
Intermediate Similarity 0.75 NPC245966
Intermediate Similarity 0.75 NPC217621
Intermediate Similarity 0.75 NPC119631
Intermediate Similarity 0.75 NPC329318
Intermediate Similarity 0.75 NPC475023
Intermediate Similarity 0.75 NPC475059
Intermediate Similarity 0.7439 NPC121800
Intermediate Similarity 0.7439 NPC164086
Intermediate Similarity 0.7429 NPC198841
Intermediate Similarity 0.7429 NPC269586
Intermediate Similarity 0.7419 NPC253746
Intermediate Similarity 0.7416 NPC77273
Intermediate Similarity 0.7416 NPC475057
Intermediate Similarity 0.7412 NPC95965
Intermediate Similarity 0.7412 NPC58616
Intermediate Similarity 0.7407 NPC2785
Intermediate Similarity 0.7407 NPC137847
Intermediate Similarity 0.7407 NPC36342
Intermediate Similarity 0.7407 NPC285470
Intermediate Similarity 0.7407 NPC76455
Intermediate Similarity 0.7391 NPC135951
Intermediate Similarity 0.7391 NPC154517
Intermediate Similarity 0.7349 NPC242628
Intermediate Similarity 0.734 NPC284477
Intermediate Similarity 0.734 NPC25458
Intermediate Similarity 0.734 NPC94343
Intermediate Similarity 0.734 NPC304873
Intermediate Similarity 0.7333 NPC261181
Intermediate Similarity 0.7333 NPC181709
Intermediate Similarity 0.7324 NPC65873
Intermediate Similarity 0.7324 NPC212114
Intermediate Similarity 0.7324 NPC120441
Intermediate Similarity 0.7324 NPC300345
Intermediate Similarity 0.7317 NPC151405
Intermediate Similarity 0.7317 NPC139901
Intermediate Similarity 0.7312 NPC80115
Intermediate Similarity 0.7312 NPC228435
Intermediate Similarity 0.7308 NPC74458
Intermediate Similarity 0.7308 NPC208302
Intermediate Similarity 0.7303 NPC110704
Intermediate Similarity 0.7286 NPC277704
Intermediate Similarity 0.7284 NPC66655
Intermediate Similarity 0.7263 NPC91820
Intermediate Similarity 0.7263 NPC470202
Intermediate Similarity 0.7263 NPC304638
Intermediate Similarity 0.7263 NPC82426
Intermediate Similarity 0.7263 NPC255676
Intermediate Similarity 0.7262 NPC323103
Intermediate Similarity 0.7262 NPC103387
Intermediate Similarity 0.7253 NPC130398
Intermediate Similarity 0.7253 NPC473347
Intermediate Similarity 0.7241 NPC322387
Intermediate Similarity 0.7241 NPC89377
Intermediate Similarity 0.7234 NPC282895
Intermediate Similarity 0.7229 NPC190567
Intermediate Similarity 0.7229 NPC71664
Intermediate Similarity 0.7222 NPC36357
Intermediate Similarity 0.7222 NPC8235
Intermediate Similarity 0.7222 NPC114327
Intermediate Similarity 0.7215 NPC271437
Intermediate Similarity 0.7215 NPC285679
Intermediate Similarity 0.7191 NPC185501
Intermediate Similarity 0.7188 NPC472222
Intermediate Similarity 0.7188 NPC472221
Intermediate Similarity 0.7188 NPC2518
Intermediate Similarity 0.7188 NPC93831
Intermediate Similarity 0.7188 NPC242913
Intermediate Similarity 0.7188 NPC171831
Intermediate Similarity 0.7188 NPC280616
Intermediate Similarity 0.7176 NPC288903
Intermediate Similarity 0.7176 NPC270507
Intermediate Similarity 0.7176 NPC273758
Intermediate Similarity 0.7174 NPC286006
Intermediate Similarity 0.7174 NPC3371
Intermediate Similarity 0.716 NPC78500
Intermediate Similarity 0.7159 NPC304760
Intermediate Similarity 0.7159 NPC329064
Intermediate Similarity 0.7159 NPC325441
Intermediate Similarity 0.7143 NPC100039
Intermediate Similarity 0.7143 NPC145053
Intermediate Similarity 0.7143 NPC23453
Intermediate Similarity 0.7143 NPC12936
Intermediate Similarity 0.7143 NPC273033
Intermediate Similarity 0.7143 NPC117180
Intermediate Similarity 0.7143 NPC73978
Intermediate Similarity 0.7143 NPC133050
Intermediate Similarity 0.7125 NPC208075
Intermediate Similarity 0.7125 NPC108218
Intermediate Similarity 0.7123 NPC147062
Intermediate Similarity 0.7123 NPC169110
Intermediate Similarity 0.7113 NPC288760
Intermediate Similarity 0.7113 NPC105899
Intermediate Similarity 0.7113 NPC243677
Intermediate Similarity 0.7113 NPC227255
Intermediate Similarity 0.7113 NPC303141
Intermediate Similarity 0.7097 NPC249912
Intermediate Similarity 0.7097 NPC283711
Intermediate Similarity 0.7097 NPC289201
Intermediate Similarity 0.7097 NPC278228
Intermediate Similarity 0.7097 NPC92754
Intermediate Similarity 0.7097 NPC276775
Intermediate Similarity 0.7079 NPC220893
Intermediate Similarity 0.7059 NPC87299
Intermediate Similarity 0.7059 NPC99394
Intermediate Similarity 0.7059 NPC14326
Intermediate Similarity 0.7059 NPC329319
Intermediate Similarity 0.7059 NPC283012
Intermediate Similarity 0.7059 NPC103326
Intermediate Similarity 0.7059 NPC475199
Intermediate Similarity 0.7041 NPC1075
Intermediate Similarity 0.7041 NPC136962
Intermediate Similarity 0.7041 NPC37115
Intermediate Similarity 0.7041 NPC51174
Intermediate Similarity 0.7041 NPC1786
Intermediate Similarity 0.7041 NPC294902
Intermediate Similarity 0.7037 NPC189371
Intermediate Similarity 0.7027 NPC246588
Intermediate Similarity 0.7027 NPC238023
Intermediate Similarity 0.7027 NPC310758
Intermediate Similarity 0.7027 NPC210849
Intermediate Similarity 0.7027 NPC248705
Intermediate Similarity 0.7027 NPC135924
Intermediate Similarity 0.7027 NPC54368
Intermediate Similarity 0.7027 NPC150196
Intermediate Similarity 0.7024 NPC17408
Intermediate Similarity 0.7024 NPC285716
Intermediate Similarity 0.7024 NPC95868
Intermediate Similarity 0.7024 NPC309279
Intermediate Similarity 0.7024 NPC328178
Intermediate Similarity 0.7021 NPC317280
Intermediate Similarity 0.7021 NPC35448
Intermediate Similarity 0.7021 NPC210529
Intermediate Similarity 0.7021 NPC160548
Intermediate Similarity 0.7021 NPC225060
Intermediate Similarity 0.7021 NPC175852
Intermediate Similarity 0.7021 NPC329387

Drug Structure

External Identifiers

TTD   DAP000428; DAP001434
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   8784
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  148.05
ALogP  0.1213
MLogP  2.23
XLogP  3.904
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0